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Int. J. Mol. Sci. 2011, 12(1), 353-361; doi:10.3390/ijms12010353
Article

Laser Induced C60 Cage Opening Studied by Semiclassical Dynamics Simulation

1
,
1
 and
1,2,*
1 Institute of Computational Chemistry, Chongqing University of Posts and Telecommunications, Chongqing, 400065, China 2 Department of Physical Sciences, Nicholls State University, PO Box 2022, Thibodaux, LA 70310, USA
* Author to whom correspondence should be addressed.
Received: 30 September 2010 / Revised: 22 October 2010 / Accepted: 9 November 2010 / Published: 13 January 2011
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Abstract

Laser induced opening of the C60 cage is studied by a semiclassical electron-radiation-ion dynamics technique. The simulation results indicate that the C60 cage is abruptly opened immediately after laser excitation. The opening of the C60 cage induces a quick increase in kinetic energy and a sharp decrease in electronic energy, suggesting that the breaking of the C60 cage efficiently heats up the cluster and enhances the thermal fragmentation of C60 fullerene.
Keywords: fullerene; laser induced fragmentation; semiclassical dynamics; cage opening fullerene; laser induced fragmentation; semiclassical dynamics; cage opening
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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Tang, H.; Li, H.; Dou, Y. Laser Induced C60 Cage Opening Studied by Semiclassical Dynamics Simulation. Int. J. Mol. Sci. 2011, 12, 353-361.

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